Details of the Drug

General Information of Drug (ID: DM4TGY0)

Drug Name

CGP-60474

Synonyms

CGP60474; 164658-13-3; CGP-60474; UNII-16IP6G5MLC; CGP 60474; GNF-Pf-88; 16IP6G5MLC; 3-[[4-[2-[(3-Chlorophenyl)amino]-4-pyrimidinyl]-2-pyridinyl]amino]-1-propanol; MLS000911536; SMR000463552; 3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridyl]amino]propan-1-ol; 3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl]amino]propan-1-ol; 1-Propanol, 3-((4-(2-((3-chlorophenyl)amino)-4-pyrimidinyl)-2-pyridinyl)amino)-; 1-propanol, 3-[[4-[2-[(3-chlorophenyl)amino]-4-pyrimidinyl]-2-pyridinyl]amino]-; AC1LD8S6; MLS003105942

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

355.8

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H18ClN5O
IUPAC Name: 3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl]amino]propan-1-ol
Canonical SMILES: C1=CC(=CC(=C1)Cl)NC2=NC=CC(=N2)C3=CC(=NC=C3)NCCCO
InChI: InChI=1S/C18H18ClN5O/c19-14-3-1-4-15(12-14)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H,22,23,24)
InChIKey: IYNDTACKOAXKBJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 644215
ChEBI ID: CHEBI:91339
CAS Number: 164658-13-3
TTD ID: D0U2TQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 1 (CDK1)	TTH6V3D	CDK1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cyclin-dependent kinase 1 (CDK1)	DTT	CDK1	5.27E-108	1.97	3.12

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010054)
2	Synthesis and discovery of pyrazine-pyridine biheteroaryl as a novel series of potent vascular endothelial growth factor receptor-2 inhibitors. J Med Chem. 2005 Mar 24;48(6):1886-900.